Single-Atom Suture

In atomically thin two-dimensional (2D) materials, grain boundaries (GBs) are ubiquitous, displaying a profound effect on the electronic structure of the host lattice. The random configuration of atoms within GBs introduces an arbitrary and unpredictable local electronic environment, which may hazard electron transport. Herein, by utilizing the Pt single-atom chains with an ultimate one-dimensional (1D) feature (width of a single atom and length up to tens of nanometers), we realized the suture of the electron pathway at GBs of diversified transition metal dichalcogenides (TMDCs). Theoretical calculations reveal that the construction of Pt single-atom sutures (SAS) prompts the emergence of electronic states proximal to the Fermi level, effectively modulating the transformation of the electronic structure from semiconductivity to metallicity. This transformation underscores the pivotal role of Pt SAS in reconfiguring the electron pathway. Benefiting from this, the Pt SAS–MoS 2 emerges as an excellent catalyst, exhibiting an overpotential of 41 mV at 10 mA cm –2 and a Tafel slope of 54 mV dec –1 in hydrogen evolution reaction. Our results offer an understanding of the electron conduction pathway contributed by ultraordered atomic arrangement and the innovative mechanisms for future potential catalysts with an optimized architecture.